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BDBM215265

E3L009749
Internal ID: BDB009749
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009749/BDB009749.sdf
Basic Properties
Compound ID
E3L009749
Internal ID
BDB009749
Molecular formula
C30H28Cl2N2O3S
Molecular weight
567.538000
Exact mass
566.119769
XLogP
8.2926
TPSA
70.5000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
UNPDPBDHEOAIJB-PFENRPNQSA-N
SMILES
CC[C@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215265 (preferred) 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215265 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM215265 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215265 Open - 10.7270/Q29022M2
PubChem CID58573369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009749/BDB009749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009749/BDB009749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009749/BDB009749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009749/BDB009749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009749/BDB009749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215265 IC50 90 nM High DOI: 10.7270/Q29022M2 1